nrflynn2 / ml-drug-discovery
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆13Updated last month
Related projects: ⓘ
- Official implementation of DrugGEN☆48Updated last month
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆84Updated 11 months ago
- A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).☆96Updated 6 months ago
- ☆17Updated last month
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆52Updated last month
- The gzip classification method implemented for molecule classification.☆53Updated this week
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆106Updated last week
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆31Updated last week
- A tool for analyzing RAS protein structures☆47Updated 6 months ago
- Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)☆86Updated 2 years ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆14Updated last year
- ☆45Updated 2 years ago
- Protein Sequence Design with Deep Learning and Tooling like Monte Carlo Sampling and Analysis☆47Updated 2 weeks ago
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆18Updated 9 months ago
- ☆53Updated 2 years ago
- BioNeMo NIMs example notebooks: for optimized inference at scale☆81Updated last week
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆14Updated last year
- ☆11Updated 3 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆71Updated last week
- Automated QSAR based on multiple small molecule descriptors☆27Updated 3 months ago
- Library of models for Protein Function prediction☆19Updated last month
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆17Updated last year
- ☆32Updated 3 months ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆47Updated 2 weeks ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆16Updated 2 years ago
- ☆62Updated 5 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆34Updated last year
- ☆24Updated 4 months ago
- Chemical representation learning paper in Digital Discovery☆54Updated 3 months ago
- Code and data for the Transformer neural network trained to translate between molecular text representations and create molecular embeddi…☆51Updated 2 years ago